2-Methyl-5-nitrobenzonitrile - ≥98% , CAS No.939-83-3

CAS: 939-83-3 Cat. No.: M158764 Fórmula: C₈H₆N₂O₂ Peso molecular: 162.15 Número EC: 625-431-7

GRADE & PURITY ≥98%

Synonyms

AKOS000120710 | XOSDYLFXPMFRGF-UHFFFAOYSA- | Benzonitrile, 2-methyl-5-nitro- | 5-Nitro-o-tolunitrile | NSC507493 | NSC-507493 | STK377441 | DB13804 | SCHEMBL1343971 | BP-10743 | 6-methyl-3-nitrobenzonitrile | 6-methyl-3-nitro-benzonitrile | InChI=1/C8H6N2

Storage

Room temperature

Shipped In

Normal

Descripción general

General description：

2-Methyl-5-nitrobenzonitrile is an aralkyl nitrile. It is formed by nitration of o-toluonitrile with NO2+BF4-. Crystal structure of 2-methyl-5-nitrobenzonitrile is stabilized by van der Waals interactions.

Application：

2-Methyl-5-nitrobenzonitrile was used in the preparation of 5-(2-methyl-5-nitrophenyl)-1H-tetrazole.nitrobenzonitrile was used in the preparation of 5-(2-methyl-5-nitrophenyl)-1H-tetrazole.

Specifications

Sinónimos

AKOS000120710 | XOSDYLFXPMFRGF-UHFFFAOYSA- | Benzonitrile, 2-methyl-5-nitro- | 5-Nitro-o-tolunitrile | NSC507493 | NSC-507493 | STK377441 | DB13804 | SCHEMBL1343971 | BP-10743 | 6-methyl-3-nitrobenzonitrile | 6-methyl-3-nitro-benzonitrile | InChI=1/C8H6N2

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488189599

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488189599

Sonrisas canónicas

CC1=C(C=C(C=C1)[N+](=O)[O-])C#N

IUPAC Name

2-methyl-5-nitrobenzonitrile

InChIKey

XOSDYLFXPMFRGF-UHFFFAOYSA-N

INCHI

1S/C8H6N2O2/c1-6-2-3-8(10(11)12)4-7(6)5-9/h2-4H,1H3

Isómeros SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])C#N

WGK Alemania

3

Peso molecular

162.15

Reaxy-Rn

1947376

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1947376&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitrotoluenes Nitroaromatic compounds Benzonitriles Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Benzonitrile - Nitroaromatic compound - Toluene - C-nitro compound - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Solubilidad: Soluble in Toluene
• Punto de ebullición (°C): 175 °C/10 mmHg
• Punto de fusión (°C): 106 °C
• Peso molecular: 162.150 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 162.043 Da
• Monoisotopic Mass: 162.043 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 225.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 939-83-3, the molecular formula is C8H6N2O2, and the molecular weight is 162.15 g/mol. InChIKey XOSDYLFXPMFRGF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.